Compound Detail
CHEMBL3100124
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CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cn(CCCCOc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL3100124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTMTYXNBYYKMPE-MNBJERMJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
644.1
MW (Da)
8.44
ALogP
7
HBA
1
HBD
97.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of human recombinant COX2 using arachidonic acid as substrate incubat... | 24332492 |
| Prostaglandin G/H synthase 1 | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mi... | 24332492 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24332492 | 10.1016/j.bmcl.2013.11.080 | Mus musculus | 2 |
| 24332492 | 10.1016/j.bmcl.2013.11.080 | Unchecked | 1 |
| 24332492 | 10.1016/j.bmcl.2013.11.080 | Prostaglandin G/H synthase 1 | 1 |
| 24332492 | 10.1016/j.bmcl.2013.11.080 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine